11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C18H17F2N5O3 — CID 90021320

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIInChI=1S/C18H17F2N5O3/c1-4-24-15-9(6-21-17-10(15)7-22-23-17)8-25(18(24)26)16-13(19)11(27-2)5-12(28-3)14(16)20/h5-7H,4,8H2,1-3H3,(H,21,22,23)
InChIKeyYHZIPBHANHEALT-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.22
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90021320) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90021320
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIInChI=1S/C18H17F2N5O3/c1-4-24-15-9(6-21-17-10(15)7-22-23-17)8-25(18(24)26)16-13(19)11(27-2)5-12(28-3)14(16)20/h5-7H,4,8H2,1-3H3,(H,21,22,23)
InChIKeyYHZIPBHANHEALT-UHFFFAOYSA-N
XLogP3.22
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90021320) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is YHZIPBHANHEALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-4-24-15-9(6-21-17-10(15)7-22-23-17)8-25(18(24)26)16-13(19)11(27-2)5-12(28-3)14(16)20/h5-7H,4,8H2,1-3H3,(H,21,22,23).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 389.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90021320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).